10-[3-[4-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]-2,6-dimethoxyphenoxy]propyl]acridin-9-one

C39H30Cl2N2O5 — CID 155811126

IUPAC10-[3-[4-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]-2,6-dimethoxyphenoxy]propyl]acridin-9-one
SMILESCOc1cc(/C=C2\C(=O)N(c3c(Cl)cccc3Cl)c3ccccc32)cc(OC)c1OCCCn1c2ccccc2c(=O)c2ccccc21
InChIInChI=1S/C39H30Cl2N2O5/c1-46-34-22-24(21-28-25-11-3-8-18-33(25)43(39(28)45)36-29(40)14-9-15-30(36)41)23-35(47-2)38(34)48-20-10-19-42-31-16-6-4-12-26(31)37(44)27-13-5-7-17-32(27)42/h3-9,11-18,21-23H,10,19-20H2,1-2H3/b28-21-
InChIKeyLUSBQTNEAZPOOR-HFTWOUSFSA-N
MW677.58 g/mol
LogP9.17
Rot. Bonds9

About 10-[3-[4-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]-2,6-dimethoxyphenoxy]propyl]acridin-9-one

10-[3-[4-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]-2,6-dimethoxyphenoxy]propyl]acridin-9-one (PubChem CID 155811126) has the molecular formula C39H30Cl2N2O5 and a molecular weight of 677.58 g/mol. Its IUPAC name is 10-[3-[4-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]-2,6-dimethoxyphenoxy]propyl]acridin-9-one.

Molecular Properties

Compound Name10-[3-[4-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]-2,6-dimethoxyphenoxy]propyl]acridin-9-one
PubChem CID155811126
Molecular FormulaC39H30Cl2N2O5
Molecular Weight677.58 g/mol
Exact Mass676.15
IUPAC Name10-[3-[4-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]-2,6-dimethoxyphenoxy]propyl]acridin-9-one
SMILESCOc1cc(/C=C2\C(=O)N(c3c(Cl)cccc3Cl)c3ccccc32)cc(OC)c1OCCCn1c2ccccc2c(=O)c2ccccc21
InChIInChI=1S/C39H30Cl2N2O5/c1-46-34-22-24(21-28-25-11-3-8-18-33(25)43(39(28)45)36-29(40)14-9-15-30(36)41)23-35(47-2)38(34)48-20-10-19-42-31-16-6-4-12-26(31)37(44)27-13-5-7-17-32(27)42/h3-9,11-18,21-23H,10,19-20H2,1-2H3/b28-21-
InChIKeyLUSBQTNEAZPOOR-HFTWOUSFSA-N
XLogP9.17
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.58
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[4-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]-2,6-dimethoxyphenoxy]propyl]acridin-9-one?
The IUPAC name of 10-[3-[4-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]-2,6-dimethoxyphenoxy]propyl]acridin-9-one (CID 155811126) is 10-[3-[4-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]-2,6-dimethoxyphenoxy]propyl]acridin-9-one.
What is the SMILES notation for 10-[3-[4-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]-2,6-dimethoxyphenoxy]propyl]acridin-9-one?
The canonical SMILES for 10-[3-[4-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]-2,6-dimethoxyphenoxy]propyl]acridin-9-one is COc1cc(/C=C2\C(=O)N(c3c(Cl)cccc3Cl)c3ccccc32)cc(OC)c1OCCCn1c2ccccc2c(=O)c2ccccc21.
What is the InChIKey of 10-[3-[4-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]-2,6-dimethoxyphenoxy]propyl]acridin-9-one?
The InChIKey is LUSBQTNEAZPOOR-HFTWOUSFSA-N. The full InChI is InChI=1S/C39H30Cl2N2O5/c1-46-34-22-24(21-28-25-11-3-8-18-33(25)43(39(28)45)36-29(40)14-9-15-30(36)41)23-35(47-2)38(34)48-20-10-19-42-31-16-6-4-12-26(31)37(44)27-13-5-7-17-32(27)42/h3-9,11-18,21-23H,10,19-20H2,1-2H3/b28-21-.
What are the key properties of 10-[3-[4-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]-2,6-dimethoxyphenoxy]propyl]acridin-9-one?
10-[3-[4-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]-2,6-dimethoxyphenoxy]propyl]acridin-9-one has a molecular weight of 677.58 g/mol, XLogP of 9.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[4-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]-2,6-dimethoxyphenoxy]propyl]acridin-9-one is sourced from PubChem (CID 155811126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).